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Compound Detail

CHEMBL3217005

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CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)nc2)c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3217005
Phase Preclinical
Structure Type MOL
InChI Key QHXNDTXKJFQFQN-UHFFFAOYSA-N
Parent Compound CHEMBL2079382
Active Moiety CHEMBL2079382
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.81
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21Cl2N3O2S
MW 414.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34.0 nM 7.47 Inhibition of swine H+/K+-ATPase after 30 mins by colorimetry 22512618

Literature References

PubMed DOI Target Context # Activities
22512618 10.1021/jm300318t Unchecked 1
22512618 10.1021/jm300318t No relevant target 1
22512618 10.1021/jm300318t Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine